Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021718
Preview
| Coordinates | 2021718.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Lesinurad |
|---|---|
| Chemical name | 2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\ 3-yl]sulfanyl}acetic acid |
| Formula | C17 H14 Br N3 O2 S |
| Calculated formula | C17 H14 Br N3 O2 S |
| SMILES | Brc1n(c2c3c(c(cc2)C2CC2)cccc3)c(SCC(=O)O)nn1 |
| Title of publication | Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study |
| Authors of publication | Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 22.1247 ± 0.0017 Å |
| b | 8.7081 ± 0.0008 Å |
| c | 18.2738 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3520.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 1.9246 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216919 (current) | 2019-07-10 | cif/ hkl/ Adding structures of 2021718, 2021719, 2021720, 2021721, 2021722, 2021723, 2021724 via cif-deposit CGI script. |
2021718.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.